Computational design and manufacturing of sustainable materials through first-principles and materiomics

SC Shen, E Khare, NA Lee, MK Saad… - Chemical …, 2023 - ACS Publications
Engineered materials are ubiquitous throughout society and are critical to the development
of modern technology, yet many current material systems are inexorably tied to widespread …

Untapped potential of deep eutectic solvents for the synthesis of bioinspired inorganic–organic materials

M Wysokowski, RK Luu, S Arevalo, E Khare… - Chemistry of …, 2023 - ACS Publications
Since the discovery of deep eutectic solvents (DESs) in 2003, significant progress has been
made in the field, specifically advancing aspects of their preparation and physicochemical …

MeLM, a generative pretrained language modeling framework that solves forward and inverse mechanics problems

MJ Buehler - Journal of the Mechanics and Physics of Solids, 2023 - Elsevier
We report a flexible multi-modal mechanics language model, MeLM, applied to solve
various nonlinear forward and inverse problems, that can deal with a set of instructions …

[HTML][HTML] Deep language models for interpretative and predictive materials science

Y Hu, MJ Buehler - APL Machine Learning, 2023 - pubs.aip.org
Machine learning (ML) has emerged as an indispensable methodology to describe,
discover, and predict complex physical phenomena that efficiently help us learn underlying …

Single-shot forward and inverse hierarchical architected materials design for nonlinear mechanical properties using an Attention-Diffusion model

AJ Lew, MJ Buehler - Materials Today, 2023 - Elsevier
Inspired by natural materials, hierarchical architected materials can achieve enhanced
properties including achieving tailored mechanical responses. However, the design space …

[HTML][HTML] Generative discovery of de novo chemical designs using diffusion modeling and transformer deep neural networks with application to deep eutectic solvents

RK Luu, M Wysokowski, MJ Buehler - Applied Physics Letters, 2023 - pubs.aip.org
We report a series of deep learning models to solve complex forward and inverse design
problems in molecular modeling and design. Using both diffusion models inspired by …

Designing architected materials for mechanical compression via simulation, deep learning, and experimentation

AJ Lew, K Jin, MJ Buehler - npj Computational Materials, 2023 - nature.com
Architected materials can achieve enhanced properties compared to their plain
counterparts. Specific architecting serves as a powerful design lever to achieve targeted …

Perspective: Large language models in applied mechanics

NR Brodnik, S Carton, C Muir… - Journal of …, 2023 - asmedigitalcollection.asme.org
Large language models (LLMs), such as ChatGPT and PaLM, are able to perform
sophisticated text comprehension and generation tasks with little or no training. Alongside …

End-to-end protein normal mode frequency predictions using language and graph models and application to sonification

Y Hu, MJ Buehler - ACS nano, 2022 - ACS Publications
The prediction of mechanical and dynamical properties of proteins is an important frontier,
especially given the greater availability of proteins structures. Here we report a series of …

A computational building block approach towards multiscale architected materials analysis and design with application to hierarchical metal metamaterials

MJ Buehler - Modelling and Simulation in Materials Science and …, 2023 - iopscience.iop.org
In this study we report a computational approach towards multiscale architected materials
analysis and design. A particular challenge in modeling and simulation of materials, and …